(8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate

C26H36NO2+ — CID 70350870

IUPAC(8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(C)[N+]1(C2CC2)C2CCC1CC(OC(=O)C1CCCC=C1c1ccccc1)C2
InChIInChI=1S/C26H36NO2/c1-18(2)27(20-12-13-20)21-14-15-22(27)17-23(16-21)29-26(28)25-11-7-6-10-24(25)19-8-4-3-5-9-19/h3-5,8-10,18,20-23,25H,6-7,11-17H2,1-2H3/q+1
InChIKeyKHSUYROIVRLVKM-UHFFFAOYSA-N
MW394.58 g/mol
LogP5.49
Rot. Bonds5

About (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate

(8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 70350870) has the molecular formula C26H36NO2+ and a molecular weight of 394.58 g/mol. Its IUPAC name is (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name(8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate
PubChem CID70350870
Molecular FormulaC26H36NO2+
Molecular Weight394.58 g/mol
Exact Mass394.27
IUPAC Name(8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate
SMILESCC(C)[N+]1(C2CC2)C2CCC1CC(OC(=O)C1CCCC=C1c1ccccc1)C2
InChIInChI=1S/C26H36NO2/c1-18(2)27(20-12-13-20)21-14-15-22(27)17-23(16-21)29-26(28)25-11-7-6-10-24(25)19-8-4-3-5-9-19/h3-5,8-10,18,20-23,25H,6-7,11-17H2,1-2H3/q+1
InChIKeyKHSUYROIVRLVKM-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 70351100
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 11744378
[(1R,5S)-8-ethyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate bromide
CID 10004524
[(1R,5S)-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
CID 10435870
[(1R,5S)-8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate iodide
CID 10481402
[(1S,5R)-8-propyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate
CID 10066671
cyclopentyl (3S)-1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 97302045
[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrochloride
CID 173095706
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-methoxy-2-phenylpropanoate
CID 139024535
[(5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
CID 165412479
[(1R,5S)-8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate
CID 10481959
(8-propan-2-yl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
CID 70350868

Frequently Asked Questions

What is the IUPAC name of (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate (CID 70350870) is (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate is CC(C)[N+]1(C2CC2)C2CCC1CC(OC(=O)C1CCCC=C1c1ccccc1)C2.
What is the InChIKey of (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is KHSUYROIVRLVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36NO2/c1-18(2)27(20-12-13-20)21-14-15-22(27)17-23(16-21)29-26(28)25-11-7-6-10-24(25)19-8-4-3-5-9-19/h3-5,8-10,18,20-23,25H,6-7,11-17H2,1-2H3/q+1.
What are the key properties of (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate?
(8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 394.58 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-cyclopropyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 70350870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).